Mrv1652309032220382D          

 21 21  0  0  1  0            999 V2000
   -1.5062    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    1.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9718    2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0471    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -1.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1[C@@H](CCCCCCCC(O)=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21)/t15-,16-/m0/s1

> <INCHI_KEY>
ITXGIRZCCUTEJX-HOTGVXAUSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88250027280488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoic acid

> <JCHEM_LOGP>
5.443644524333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721786699107665

> <JCHEM_PKA_STRONGEST_BASIC>
-7.41641918705349

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
85.04589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0180304

> <GENERIC_NAME>
8-[(1s,2s)-3-oxo-2-pentylcyclopentyl]octanoic acid

$$$$